Protein profile

KP13_04575

Putative metabolite transport protein

Genome: KpKP13

Gene: AHE44450.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GT74

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Amino acids 468

Annotations 5

Features 54

PDB binders 0

Druggability 0.391

Overview

Basic information about this protein and its source genome.

Accession: KP13_04575
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44450.1
Status: annotated
Amino acids: 468
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.276
Human E-value: 1.93e-09
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 89.87

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.391

Structure A0A0H3GT74

Pocket Pocket 7

P2Rank 0.958

Structure A0A0H3GT74

Pocket Pocket 1

ColabFold model

FPocket 0.595 · Pocket 26

P2Rank 0.977 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 24 / 4744 genomes with a hit

Normalized 0.005

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence Features

Domain/signature hits from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
410	432	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
319	341	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
320	341	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	51	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
142	167	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
142	167	InterPro	IPR005829	Sugar transporter, conserved site
100	116	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
100	116	InterPro	IPR005829	Sugar transporter, conserved site
80	84	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
39	455	CDD	cd17316	MFS_SV2_like
458	468	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
191	201	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
41	468	Pfam	PF00083	Sugar (and other) transporter
41	468	InterPro	IPR005828	Major facilitator, sugar transporter-like
348	365	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
412	434	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
58	80	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
159	169	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
306	319	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
221	284	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
111	133	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	467	SUPERFAMILY	SSF103473	MFS general substrate transporter
25	467	InterPro	IPR036259	MFS transporter superfamily
438	457	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
202	220	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
287	309	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
132	136	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
342	347	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
85	104	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
105	110	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
38	461	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
38	461	InterPro	IPR020846	Major facilitator superfamily domain
52	57	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
390	409	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
137	159	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
58	79	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
371	389	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	51	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
137	158	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	131	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
85	104	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	32	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
369	391	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	466	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
285	305	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	468	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
32	468	InterPro	IPR036259	MFS transporter superfamily
438	457	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
366	370	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
203	220	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
171	193	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
170	190	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
348	365	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
433	437	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GT74	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04575	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
7				0.391
3				0.209

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	21.74	0.873
2	10.64	0.571
3	9.41	0.506
4	5.0	0.227
5	3.12	0.105

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
26				0.595
14				0.297
8				0.239

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	35.21	0.952
2	6.67	0.338
3	4.34	0.181
4	3.22	0.111
5	3.17	0.108

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

73 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

No PDB ligands found through similar proteins.

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL339858	Q63089	6.96	355.5 Da LogP 5.99 TPSA 7.1	1 viol.	✓ Clean	`CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…`
CHEMBL2074851	Q63089	6.89	391.9 Da LogP 1.36 TPSA 19.5	✓ Ro5	Alert	`CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…`
CHEMBL2074704	Q63089	6.75	298.6 Da LogP 6.56 TPSA 0.0	1 viol.	✓ Clean	`CCCCC[N+](CCCCC)(CCCCC)CCCCC`
CHEMBL790	O15245	6.68	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
CHEMBL1197556	Q63089	6.44	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
C0R	Q9R0W2	6.41	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4(…`
CLU	O15245	6.26	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
CHEMBL30	O08966	6.23	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
CHEMBL311617	Q63089	6.10	170.2 Da LogP 2.18 TPSA 3.9	✓ Ro5	✓ Clean	`C[n+]1ccc(-c2ccccc2)cc1`
CHEMBL4062501	O15245	6.05	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
QI9	Q63089	6.05	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…`
7BA	O15245	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
CHEMBL1206	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
CHEMBL172513	O76082	—	161.2 Da LogP -1.81 TPSA 60.4	✓ Ro5	✓ Clean	`C[N+](C)(C)CC(O)CC(=O)[O-]`
CHEMBL21640	O15245	—	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC2NCCc3ccccc32)cc1`
CHEMBL2425619	O15245	—	218.1 Da LogP -1.11 TPSA 0.0	✓ Ro5	✓ Clean	`C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]`
CHEMBL4077758	O76082	—	534.5 Da LogP -1.61 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)Nc1ccn(…`
CHEMBL4085610	O76082	—	590.6 Da LogP -0.05 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCC(=O)Nc1…`
CHEMBL4095790	O76082	—	506.5 Da LogP -2.39 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)Nc1ccn([C…`
CHEMBL4103546	O76082	—	562.6 Da LogP -0.83 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC(=O)Nc1cc…`
CHEMBL461101	O15245	—	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
CHEMBL9324	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
THA	O15245	—	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)N`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100015243	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC11679756	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
ZINC1319234	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(…`
ZINC13452167	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC13513592	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC13719178	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC1611146	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1842530	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2c…`
ZINC1857626299	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1903846752	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC19624717	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCc3ccccc32)cc1`
ZINC19624722	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCc3ccccc32)cc1`
ZINC2020519	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC245190540	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC245190541	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC253537545	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC299848778	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…`
ZINC3831403	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(…`
ZINC3831404	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O…`
ZINC3831405	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc…`
ZINC402416	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc…`
ZINC403582	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC4095972	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC4095974	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC4289113	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC4521307	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC4535828	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]…`
ZINC5141311	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC5529866	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC6484901	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC688	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC8580676	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC896228	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2cc…`
ZINC896484	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
ZINC9212424	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC968238	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2cc…`
ZINC1660914	0.966	226.3 Da LogP 3.48 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCCC2`
ZINC4978441	0.966	212.3 Da LogP 3.09 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCC2`
ZINC113749253	0.841	456.5 Da LogP 4.65 TPSA 103.6	✓ Ro5	Alert	`COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C…`
ZINC118934251	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC257358511	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC257358512	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC257358513	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC4691931	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC8612985	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC242648326	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC)c1ccnc2cc…`
ZINC242648327	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC)c1ccnc2cc…`
ZINC242648328	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC)c1ccnc2ccc…`
ZINC40162796	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC)c1ccnc2…`
ZINC74348277	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC)c1ccnc2c…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.